N-methyl-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridin-2-amine

• ChemBase编号: 365854
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1c(onc1C(C)C)c1cnc(N(Cc2nc(no2)C(C)C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)C(C)C)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C17H22N6O2/c1-10(2)15-19-14(24-21-15)9-23(5)13-7-6-12(8-18-13)17-20-16(11(3)4)22-25-17/h6-8,10-11H,9H2,1-5H3
• InChIKey: FSWNLDVCQSZQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridin-2-amine
• IUPAC传统名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylpyridin-2-amine
• 别名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.4769187
• LogD (pH = 7.4): 4.5518165
• Log P: 4.552864
• 摩尔折射率: 106.5682 cm^3
• 极化性: 35.26673 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.44
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4